Known targets — ChEMBL curated mechanism
The experimentally established mechanism targets of Isobutane. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.
Predicted protein targets (top 11)
| gene | UniProt | supporting neighbours | confidence | |
|---|---|---|---|---|
| ▸ | MEN1 | O00255 | 1/20 | 0.34 |
| ▸ | ALDH1A1 | P00352 | 1/20 | 0.34 |
| ▸ | KMT2A | Q03164 | 1/20 | 0.34 |
| ▸ | SMN1; SMN2 | Q16637 | 1/20 | 0.34 |
| ▸ | ATR | Q13535 | 1/20 | 0.32 |
| ▸ | ALOX5AP | P20292 | 3/20 | 0.32 |
| ▸ | FEN1 | P39748 | 3/20 | 0.32 |
| ▸ | S1PR1 | P21453 | 2/20 | 0.31 |
| ▸ | S1PR3 | Q99500 | 1/20 | 0.31 |
| ▸ | S1PR5 | Q9H228 | 1/20 | 0.31 |
| ▸ | TSHR | P16473 | 1/20 | 0.30 |
Click a target to see other patent compounds predicted against it — the reverse direction, in place.
Similar compounds — the chemically nearest patent molecules
Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.
| Compound | similarity | top predicted | shared targets | |
|---|---|---|---|---|
| Isobutane SCHEMBL506983 | 0.86 | ATR (0.46) | MEN1ALDH1A1KMT2ASMN1; SMN2ATR | |
| Isobutane SCHEMBL505921 | 0.78 | ATR (0.35) | MEN1ALDH1A1KMT2ASMN1; SMN2ATR | |
| SCHEMBL506065 | 0.75 | ATR (0.39) | ATRS1PR1 | |
| Isobutane SCHEMBL506410 | 0.70 | ATR (0.40) | ATRS1PR1S1PR5 | |
| SCHEMBL2511797 | 0.67 | ATR (0.56) | ATR | |
| Isobutane SCHEMBL2634376 | 0.65 | ATR (0.36) | ALDH1A1ATRALOX5APFEN1 | |
| SCHEMBL24548349 | 0.63 | GABRP (0.45) | — | |
| SCHEMBL29728961 | 0.63 | GABRP (0.45) | — | |
| SCHEMBL3108959 | 0.62 | NR1H4 (0.45) | KMT2A | |
| SCHEMBL850716 | 0.61 | RAB9A (0.46) | MEN1ALDH1A1KMT2A |
Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.
Patent provenance — the patents this molecule appears in, and who filed them
Claimed or disclosed in 4 patents. claimed = in the patent's claims; disclosed = body only.
| Patent | Title | Assignee | Published | Priority | Filing | Country | Status |
|---|---|---|---|---|---|---|---|
| US-9630956-B2 | Compounds useful as inhibitors of ATR kinase | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2017-04-25 | — | — | US | disclosed |
| EP-2569313-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | Vertex Pharmaceuticals Incorporated (US) | 2013-03-20 | — | — | EP | disclosed |
| US-20120027874-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2012-02-02 | — | — | US | disclosed |
| WO-2011143426-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | VERTEX PHARMACEUTICALS INCORPORATED (US) | 2011-11-17 | — | — | WO | disclosed |
Patent text — is the patent's own abstract consistent with the prediction?
For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.
| Patent | Title | Text reads most about | Predicted target · text-rank |
|---|---|---|---|
| US-20120027874-A1 | COMPOUNDS USEFUL AS INHIBITORS OF ATR KINASE | ATR, CHEK1, CHEK2 | MEN1 2480/4885ALDH1A1 3898/4885KMT2A 1626/4885 |
“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.